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	hartrees
Energy at 0K	-476.577006
Energy at 298.15K	-476.581466
HF Energy	-476.577006
Nuclear repulsion energy	100.990861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3023	11.14
2	A₁	1473	1417	2.71
3	A₁	1168	1123	2.25
4	A₁	1035	995	0.54
5	A₁	671	646	24.45
6	A₂	3233	3110	0.00
7	A₂	1179	1134	0.00
8	A₂	887	853	0.00
9	B₁	3247	3123	4.00
10	B₁	950	914	4.90
11	B₁	829	797	0.62
12	B₂	3140	3021	11.41
13	B₂	1438	1383	0.97
14	B₂	1054	1014	26.59
15	B₂	704	677	0.32

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.740	-0.796
C3	0.000	-0.740	-0.796
H4	-0.922	1.258	-1.075
H5	0.922	1.258	-1.075
H6	0.922	-1.258	-1.075
H7	-0.922	-1.258	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8195	1.8195	2.4897	2.4897	2.4897	2.4897
C2	1.8195		1.4798	1.0935	1.0935	2.2180	2.2180
C3	1.8195	1.4798		2.2180	2.2180	1.0935	1.0935
H4	2.4897	1.0935	2.2180		1.8436	3.1194	2.5163
H5	2.4897	1.0935	2.2180	1.8436		2.5163	3.1194
H6	2.4897	2.2180	1.0935	3.1194	2.5163		1.8436
H7	2.4897	2.2180	1.0935	2.5163	3.1194	1.8436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.005	S1	C2	H4	115.169
S1	C2	H5	115.169	S1	C3	C2	66.005
S1	C3	H6	115.169	S1	C3	H7	115.169
C2	S1	C3	47.990	C2	C3	H6	118.288
C2	C3	H7	118.288	C3	C2	H4	118.288
C3	C2	H5	118.288	H4	C2	H5	114.912
H6	C3	H7	114.912

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	-0.114
2	C	-0.113
3	C	-0.113
4	H	0.085
5	H	0.085
6	H	0.085
7	H	0.085

	x	y	z	Total
	0.000	0.000	-1.912	1.912
CHELPG
AIM
ESP

<r²>	56.374
(<r²>)^1/2	7.508

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)